CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110826_t0 (11718)

Formula C₂₁H₁₉N₅O₄S

MW 437.47

InChIKey UTQGZAREXGEAIZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 6.0819

PSA 155.15

MR 121.818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.35543

PM7_Total_Energy_ev -5120.11038

PM7_Electronic_Energy_ev -41703.68833

PM7_Dipole_Debye 10.18984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -2.353

PM7_COSMO_Area_square_ang 421.52

PM7_COSMO_Volue_cubic_ang 484.77

PM7_Electron_Affinity_ev 2.353

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 6.329

PM7_Global_Hardness_ev 3.1645

PM7_Global_Softness_ev 0.31600568810238583

PM7_Chemical_Potential_ev -5.5175

PM7_Electronigativity_ev 5.5175

PM7_Back_Donation_Energy_ev -0.791125

PM7_Electrophilicity_ev 4.810049968399431

OPENEYE_Name 2-amino-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]ethanesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCN

Canonical_SMILES NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C21H19N5O4S/c22-11-12-31(29,30)25-15-7-5-14(6-8-15)23-21-17-3-1-2-4-19(17)24-20-13-16(26(27)28)9-10-18(20)21/h1-10,13,25H,11-12,22H2,(H,23,24)/f/h23H

InChI_3D 1S/C21H20N5O4S/c22-11-12-31(29,30)25-15-7-5-14(6-8-15)23-21-17-3-1-2-4-19(17)24-20-13-16(26(27)28)9-10-18(20)21/h1-10,13,25H,11-12,22H2,(H,23,24)(H,27,28)

AuxInfo 1/1/N:1,2,3,5,6,7,8,9,10,4,20,21,11,16,17,19,12,13,14,15,18,23,24,22,25,26,27,28,29,30,31/E:(5,6)(7,8)(27,28)(29,30)/F:m/E:m/CRV:26.5,31.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s14d15;s20;s16s18;s17;s19;s26;d26;;;s21s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;s23;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;10.8307,3.0339,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;9.7145,3.0979,0;10.2122,3.9653,0;9.3449,4.4629,0;8.8472,3.5956,0;10.8321,2.5339,0;11.2631,3.2851,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL110826_t0;CHEMBL110826_t1;CHEMBL3273944_m2_t0;CHEMBL3273944_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110826_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110826_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110826_t0.sdf

Formula	C₂₁H₁₉N₅O₄S
MW	437.47
InChIKey	UTQGZAREXGEAIZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	6.0819
PSA	155.15
MR	121.818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.35543
PM7_Total_Energy_ev	-5120.11038
PM7_Electronic_Energy_ev	-41703.68833
PM7_Dipole_Debye	10.18984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-2.353
PM7_COSMO_Area_square_ang	421.52
PM7_COSMO_Volue_cubic_ang	484.77
PM7_Electron_Affinity_ev	2.353
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	6.329
PM7_Global_Hardness_ev	3.1645
PM7_Global_Softness_ev	0.31600568810238583
PM7_Chemical_Potential_ev	-5.5175
PM7_Electronigativity_ev	5.5175
PM7_Back_Donation_Energy_ev	-0.791125
PM7_Electrophilicity_ev	4.810049968399431
OPENEYE_Name	2-amino-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]ethanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCN
Canonical_SMILES	NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C21H19N5O4S/c22-11-12-31(29,30)25-15-7-5-14(6-8-15)23-21-17-3-1-2-4-19(17)24-20-13-16(26(27)28)9-10-18(20)21/h1-10,13,25H,11-12,22H2,(H,23,24)/f/h23H
InChI_3D	1S/C21H20N5O4S/c22-11-12-31(29,30)25-15-7-5-14(6-8-15)23-21-17-3-1-2-4-19(17)24-20-13-16(26(27)28)9-10-18(20)21/h1-10,13,25H,11-12,22H2,(H,23,24)(H,27,28)
AuxInfo	1/1/N:1,2,3,5,6,7,8,9,10,4,20,21,11,16,17,19,12,13,14,15,18,23,24,22,25,26,27,28,29,30,31/E:(5,6)(7,8)(27,28)(29,30)/F:m/E:m/CRV:26.5,31.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s14d15;s20;s16s18;s17;s19;s26;d26;;;s21s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;s23;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;10.8307,3.0339,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;9.7145,3.0979,0;10.2122,3.9653,0;9.3449,4.4629,0;8.8472,3.5956,0;10.8321,2.5339,0;11.2631,3.2851,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL110826_t0;CHEMBL110826_t1;CHEMBL3273944_m2_t0;CHEMBL3273944_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110826_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110826_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110826_t0.sdf